1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one

C8H15N3O — CID 170150231

IUPAC1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(NC)CC1
InChIInChI=1S/C8H15N3O/c1-3-8(12)10-4-6-11(9-2)7-5-10/h3,9H,1,4-7H2,2H3
InChIKeyPSZCAAVQCNMJGS-UHFFFAOYSA-N
MW169.23 g/mol
LogP-0.55
Rot. Bonds2

About 1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one

1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one (PubChem CID 170150231) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one
PubChem CID170150231
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(NC)CC1
InChIInChI=1S/C8H15N3O/c1-3-8(12)10-4-6-11(9-2)7-5-10/h3,9H,1,4-7H2,2H3
InChIKeyPSZCAAVQCNMJGS-UHFFFAOYSA-N
XLogP-0.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 13628884
1-(4-Aminopiperazin-1-yl)prop-2-en-1-one
CID 123301186
N-[2-(4-aminopiperazin-1-yl)ethyl]prop-2-enamide
CID 123958058
2-[2-(dimethylamino)ethyl]-1H-pyridazine-3,6-dione
CID 138715539
1-[4-[Methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one
CID 146389480
1-(2-Methyltriazinan-1-yl)prop-2-en-1-one
CID 152012748
(E)-4-(dimethylamino)-1-[4-(methylamino)piperazin-1-yl]but-2-en-1-one
CID 156062314
1-[2-Methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one
CID 167512624
Potassium 1-(4-amino-2-methylpiperazin-3-id-1-yl)prop-2-en-1-one
CID 169133929
Trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium;hydrochloride
CID 174542521
N-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 175942150
1-(1-Methylpiperazin-1-ium-1-yl)prop-2-en-1-one
CID 22903106

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one (CID 170150231) is 1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(NC)CC1.
What is the InChIKey of 1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PSZCAAVQCNMJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-3-8(12)10-4-6-11(9-2)7-5-10/h3,9H,1,4-7H2,2H3.
What are the key properties of 1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one?
1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 169.23 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170150231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).